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All results from a given calculation for CH3SiH3 (methyl silane)

using model chemistry: MP2=FULL/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3 1A1
Energy calculated at MP2=FULL/3-21G
 hartrees
Energy at 0K-328.685424
Energy at 298.15K-328.680223
HF Energy-328.525718
Nuclear repulsion energy61.691344
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2=FULL/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3088 2948 5.19      
2 A1 2198 2099 62.87      
3 A1 1413 1349 12.77      
4 A1 949 906 273.78      
5 A1 691 659 4.73      
6 A2 186 177 0.00      
7 E 3170 3027 7.85      
7 E 3170 3027 7.85      
8 E 2198 2099 155.08      
8 E 2198 2099 155.08      
9 E 1565 1495 5.41      
9 E 1565 1495 5.41      
10 E 979 935 42.17      
10 E 979 935 42.17      
11 E 961 917 87.97      
11 E 961 917 87.97      
12 E 538 513 18.43      
12 E 538 513 18.43      

Unscaled Zero Point Vibrational Energy (zpe) 13672.6 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 13054.6 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/3-21G
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.277
Si2 0.000 0.000 0.651
H3 0.000 -1.025 -1.662
H4 -0.888 0.513 -1.662
H5 0.888 0.513 -1.662
H6 0.000 1.406 1.178
H7 -1.218 -0.703 1.178
H8 1.218 -0.703 1.178

Atom - Atom Distances (Å)
  C1 Si2 H3 H4 H5 H6 H7 H8
C11.92861.09491.09491.09492.82972.82972.8297
Si21.92862.52972.52972.52971.50181.50181.5018
H31.09492.52971.77591.77593.73843.10643.1064
H41.09492.52971.77591.77593.10643.10643.7384
H51.09492.52971.77591.77593.10643.73843.1064
H62.82971.50183.73843.10643.10642.43592.4359
H72.82971.50183.10643.10643.73842.43592.4359
H82.82971.50183.10643.73843.10642.43592.4359

picture of methyl silane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 Si2 H6 110.537 C1 Si2 H7 110.537
C1 Si2 H8 110.537 Si2 C1 H3 110.533
Si2 C1 H4 110.533 Si2 C1 H5 110.533
H3 C1 H4 108.389 H3 C1 H5 108.389
H4 C1 H5 108.388 H6 Si2 H7 108.384
H6 Si2 H8 108.384 H7 Si2 H8 108.384
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability